4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C39H35FN4O3 — CID 90400718

IUPAC4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESFc1cc2c(cc1CC1OCCO1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35FN4O3/c40-34-27-35-33(24-29(34)26-37-46-22-23-47-37)38(28-16-17-41-36(25-28)43-18-20-45-21-19-43)42-44(35)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-17,24-25,27,37H,18-23,26H2
InChIKeyVQVZWVCNHOWCCS-UHFFFAOYSA-N
MW626.73 g/mol
LogP6.83
Rot. Bonds8

About 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 90400718) has the molecular formula C39H35FN4O3 and a molecular weight of 626.73 g/mol. Its IUPAC name is 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID90400718
Molecular FormulaC39H35FN4O3
Molecular Weight626.73 g/mol
Exact Mass626.27
IUPAC Name4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESFc1cc2c(cc1CC1OCCO1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35FN4O3/c40-34-27-35-33(24-29(34)26-37-46-22-23-47-37)38(28-16-17-41-36(25-28)43-18-20-45-21-19-43)42-44(35)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-17,24-25,27,37H,18-23,26H2
InChIKeyVQVZWVCNHOWCCS-UHFFFAOYSA-N
XLogP6.83
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 90400718) is 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is Fc1cc2c(cc1CC1OCCO1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is VQVZWVCNHOWCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O3/c40-34-27-35-33(24-29(34)26-37-46-22-23-47-37)38(28-16-17-41-36(25-28)43-18-20-45-21-19-43)42-44(35)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-17,24-25,27,37H,18-23,26H2.
What are the key properties of 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 626.73 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(1,3-dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 90400718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).